Investigation of structural, elastic, thermophysical, magneto‐electronic, and transport properties of newly tailored Mn‐based Heuslers: A density functional theory study

Abstract

Self-consistent ab-initio calculations with highly precise spin-polarized, density functional theory have been performed for the first time, to investigate the electronic structure, magnetism, transport, elasto-mechanical, and thermophysical properties of newly tailored Mn-based full-Heuslers. The cohesive and ground-state energy calculations in ferromagnetic, nonmagnetic, and antiferromagnetic states confirm the stability of materials in face-centered ferromagnetic configuration. The spin-based band structure analysis is well defined by modified Becke-Johnson potential with the occurrence of half-metallic character along the Fermi level. Estimation of elastic parameters is used to check the mechanical stability and nature of forces occurring in materials, where we see the alloys display ductile nature along with a Debye temperature of 398.75 K for Mn 2 NbAl, 337.53 K for Mn 2 NbGa, and 360.52 K for Mn 2 NbIn. Furthermore, within the solution of Boltzmann theory, thermoelectric efficient parameters address its applications in energy harvesting and solid-state device applications. Thermodynamic potentials have been keenly predicted by implementing quasi harmonic Debye model to descript its stability at high temperature and pressure varying conditions. The prediction of ground state and thermodynamic properties from extensive first-principles calculations could be beneficial for its future experimental insights with intriguing applications. Hence, the overall theme from the current study creates an application stand in spintronics, power generation, as well as green energy sources for future technologies. K E Y W O R D S delocalized d electrons, elastic properties, half-metallicity, lattice thermal conductivity, power factor, Seebeck coefficient | INTRODUCTIONNoteworthy consideration on the intermetallic Heusler alloys has attracted attentions over decades as they demonstrate amazing capabilities like robust spin-polarization, magneto-resistance, gapless semiconductor based on spin to gigantic magneto-caloric, phase transition half-metallic magnetism, and thermoelectric (TE) effects. [1][2][3][4][5][6][7] Spintronics is a swiftly advanced area in the field of modern technology. Those types of ultramodern high machinery electronics based on spin system are used to transport modernizes in high-technological fields. [8,9] The TE and spintronics are the off-shoots of halfmetallic ferromagnetism (HMF) used in semiconductors possessing ferromagnetic (FM) character, [10] magnetic tunnel junctions, [11] typically uses the data in semantic memory Scheme [12] and some material that exhibits both FM and semiconductor properties offers the exciting outlook of combining nonvolatile magnetic storage, and conventional semiconductor electronics. [13] TE materials [14,15] are the alternate sources of energy for regulating the

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Current research and future prospective of cobalt‐based Heusler alloys as thermoelectric materials: A density functional approach

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